N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320376) has the molecular formula C38H29FN4O4S2 and a molecular weight of 688.81 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19320376
Molecular Formula	C38H29FN4O4S2
Molecular Weight	688.81 g/mol
Exact Mass	688.16
IUPAC Name	N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2c1
InChI	InChI=1S/C38H29FN4O4S2/c1-47-29-19-20-31-33(23-29)49-38(42-31)43-37(46)34(25-9-4-2-5-10-25)48-30-14-8-13-28(22-30)40-36(45)32(21-24-15-17-27(39)18-16-24)41-35(44)26-11-6-3-7-12-26/h2-23,34H,1H3,(H,40,45)(H,41,44)(H,42,43,46)/b32-21-
InChIKey	XYHUPPSAXYBBDX-QXPFVDMISA-N
XLogP	8.33
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19320376) is N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2c1.

What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XYHUPPSAXYBBDX-QXPFVDMISA-N. The full InChI is InChI=1S/C38H29FN4O4S2/c1-47-29-19-20-31-33(23-29)49-38(42-31)43-37(46)34(25-9-4-2-5-10-25)48-30-14-8-13-28(22-30)40-36(45)32(21-24-15-17-27(39)18-16-24)41-35(44)26-11-6-3-7-12-26/h2-23,34H,1H3,(H,40,45)(H,41,44)(H,42,43,46)/b32-21-.

What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 688.81 g/mol, XLogP of 8.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).